Metabolite 4-methoxyestradiol
- Name
- 4-methoxyestradiol
- Description
- Not Available
- Structure
Structure for 4-methoxyestradiol
- Synonyms
- Not Available
- UNII
- R6YV5Q2LKS
- CAS number
- Not Available
- Weight
- Average: 302.414
Monoisotopic: 302.188194697 - Chemical Formula
- C19H26O3
- InChI Key
- BCWZIZLVBYHFES-PYEWSWHRSA-N
- InChI
- InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1
- IUPAC Name
- (1S,3aS,3bR,9bS,11aS)-6-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol
- SMILES
- [H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=C(C=CC(O)=C4OC)[C@@]3([H])CC[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.18971 predictedDeepCCS 1.0 (2019) [M+H]+ 178.58528 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.05016 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0012782
- ChemSpider
- 61848
- ChEBI
- 136975
- ChEMBL
- CHEMBL4084860
- ZINC
- ZINC000005764434
- Wikipedia
- 4-Methoxyestradiol
- Predicted Properties
Property Value Source Water Solubility 0.0105 mg/mL ALOGPS logP 3.65 ALOGPS logP 3.59 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 10.34 Chemaxon pKa (Strongest Basic) -0.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.69 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 86.37 m3·mol-1 Chemaxon Polarizability 35.08 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon